USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 219 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0924 X(o=-0.092,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 83:sc= -1.63! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0788 X(o=-0.079,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 -9.318 6.738 -3.283 1.00 0.00 N ATOM 17 CA CYS A 2 -7.985 6.310 -2.771 1.00 0.00 C ATOM 18 C CYS A 2 -8.146 5.095 -1.847 1.00 0.00 C ATOM 19 O CYS A 2 -9.245 4.678 -1.538 1.00 0.00 O ATOM 20 CB CYS A 2 -7.435 7.557 -2.049 1.00 0.00 C ATOM 21 SG CYS A 2 -7.380 7.336 -0.247 1.00 0.00 S ATOM 0 HA CYS A 2 -7.296 5.984 -3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.433 7.776 -2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.058 8.418 -2.289 1.00 0.00 H new ATOM 26 N VAL A 3 -7.060 4.523 -1.408 1.00 0.00 N ATOM 27 CA VAL A 3 -7.150 3.334 -0.514 1.00 0.00 C ATOM 28 C VAL A 3 -6.264 3.533 0.720 1.00 0.00 C ATOM 29 O VAL A 3 -5.582 4.530 0.850 1.00 0.00 O ATOM 30 CB VAL A 3 -6.648 2.169 -1.365 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.987 0.848 -0.675 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.328 2.211 -2.737 1.00 0.00 C ATOM 0 H VAL A 3 -6.112 4.828 -1.630 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.162 3.161 -0.146 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.568 2.250 -1.488 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.628 0.017 -1.283 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.508 0.815 0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.067 0.768 -0.553 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.971 1.380 -3.346 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.408 2.130 -2.611 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.090 3.152 -3.232 1.00 0.00 H new ATOM 42 N ARG A 4 -6.276 2.598 1.635 1.00 0.00 N ATOM 43 CA ARG A 4 -5.442 2.753 2.863 1.00 0.00 C ATOM 44 C ARG A 4 -4.474 1.575 3.029 1.00 0.00 C ATOM 45 O ARG A 4 -4.269 0.784 2.132 1.00 0.00 O ATOM 46 CB ARG A 4 -6.444 2.792 4.017 1.00 0.00 C ATOM 47 CG ARG A 4 -7.502 1.703 3.820 1.00 0.00 C ATOM 48 CD ARG A 4 -8.452 1.694 5.020 1.00 0.00 C ATOM 49 NE ARG A 4 -8.177 0.405 5.715 1.00 0.00 N ATOM 50 CZ ARG A 4 -9.157 -0.414 5.981 1.00 0.00 C ATOM 51 NH1 ARG A 4 -10.348 0.054 6.233 1.00 0.00 N ATOM 52 NH2 ARG A 4 -8.944 -1.702 5.997 1.00 0.00 N ATOM 0 H ARG A 4 -6.824 1.739 1.585 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.824 3.650 2.820 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.927 2.643 4.965 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.921 3.771 4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.060 1.885 2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.023 0.730 3.714 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.268 2.544 5.677 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.492 1.757 4.701 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.223 0.163 5.983 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.513 1.060 6.222 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.114 -0.586 6.441 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.012 -2.067 5.802 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.710 -2.343 6.205 1.00 0.00 H new ATOM 66 N PHE A 5 -3.869 1.474 4.184 1.00 0.00 N ATOM 67 CA PHE A 5 -2.893 0.374 4.447 1.00 0.00 C ATOM 68 C PHE A 5 -3.387 -0.969 3.896 1.00 0.00 C ATOM 69 O PHE A 5 -4.523 -1.355 4.087 1.00 0.00 O ATOM 70 CB PHE A 5 -2.793 0.307 5.975 1.00 0.00 C ATOM 71 CG PHE A 5 -1.348 0.148 6.385 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.492 -0.665 5.635 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.866 0.816 7.516 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.848 -0.809 6.012 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.474 0.672 7.895 1.00 0.00 C ATOM 76 CZ PHE A 5 1.330 -0.139 7.142 1.00 0.00 C ATOM 0 H PHE A 5 -4.011 2.114 4.965 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.936 0.567 3.962 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.208 1.213 6.416 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.382 -0.530 6.351 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.866 -1.182 4.764 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.527 1.442 8.096 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.509 -1.436 5.432 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.847 1.187 8.768 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.364 -0.248 7.433 1.00 0.00 H new ATOM 86 N TRP A 6 -2.524 -1.691 3.229 1.00 0.00 N ATOM 87 CA TRP A 6 -2.917 -3.022 2.680 1.00 0.00 C ATOM 88 C TRP A 6 -4.123 -2.893 1.754 1.00 0.00 C ATOM 89 O TRP A 6 -5.143 -3.525 1.945 1.00 0.00 O ATOM 90 CB TRP A 6 -3.252 -3.865 3.911 1.00 0.00 C ATOM 91 CG TRP A 6 -2.141 -3.720 4.903 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.270 -3.211 6.148 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.735 -4.065 4.744 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.031 -3.223 6.763 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.053 -3.742 5.940 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.008 -4.625 3.687 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.317 -3.961 6.084 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.388 -4.850 3.830 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.040 -4.518 5.025 1.00 0.00 C ATOM 0 H TRP A 6 -1.560 -1.414 3.041 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.126 -3.472 2.080 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.195 -3.538 4.348 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.376 -4.911 3.631 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.188 -2.854 6.590 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.861 -2.888 7.711 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.485 -4.883 2.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.815 -3.702 7.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.949 -5.281 3.014 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.101 -4.692 5.128 1.00 0.00 H new ATOM 110 N GLY A 7 -3.997 -2.090 0.740 1.00 0.00 N ATOM 111 CA GLY A 7 -5.115 -1.922 -0.222 1.00 0.00 C ATOM 112 C GLY A 7 -4.638 -2.350 -1.610 1.00 0.00 C ATOM 113 O GLY A 7 -3.679 -1.819 -2.131 1.00 0.00 O ATOM 0 H GLY A 7 -3.163 -1.540 0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.971 -2.523 0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.445 -0.883 -0.240 1.00 0.00 H new ATOM 117 N LYS A 8 -5.294 -3.313 -2.200 1.00 0.00 N ATOM 118 CA LYS A 8 -4.877 -3.790 -3.552 1.00 0.00 C ATOM 119 C LYS A 8 -4.413 -2.607 -4.403 1.00 0.00 C ATOM 120 O LYS A 8 -5.122 -1.638 -4.581 1.00 0.00 O ATOM 121 CB LYS A 8 -6.131 -4.431 -4.148 1.00 0.00 C ATOM 122 CG LYS A 8 -5.773 -5.794 -4.746 1.00 0.00 C ATOM 123 CD LYS A 8 -7.049 -6.616 -4.941 1.00 0.00 C ATOM 124 CE LYS A 8 -6.746 -7.817 -5.842 1.00 0.00 C ATOM 125 NZ LYS A 8 -8.010 -8.608 -5.865 1.00 0.00 N ATOM 0 H LYS A 8 -6.103 -3.792 -1.804 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.046 -4.494 -3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.893 -4.549 -3.378 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.553 -3.784 -4.917 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.263 -5.662 -5.700 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.084 -6.323 -4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.427 -6.956 -3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.828 -5.999 -5.388 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.462 -7.497 -6.845 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.918 -8.407 -5.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.882 -9.449 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.252 -8.904 -4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.779 -8.023 -6.250 1.00 0.00 H new ATOM 139 N CYS A 9 -3.210 -2.672 -4.905 1.00 0.00 N ATOM 140 CA CYS A 9 -2.676 -1.544 -5.715 1.00 0.00 C ATOM 141 C CYS A 9 -1.658 -2.064 -6.738 1.00 0.00 C ATOM 142 O CYS A 9 -0.696 -2.720 -6.394 1.00 0.00 O ATOM 143 CB CYS A 9 -2.006 -0.638 -4.677 1.00 0.00 C ATOM 144 SG CYS A 9 -0.785 0.438 -5.473 1.00 0.00 S ATOM 0 H CYS A 9 -2.573 -3.460 -4.788 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.442 -1.022 -6.288 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.759 -0.033 -4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.521 -1.246 -3.913 1.00 0.00 H new ATOM 202 N ASP A 14 -3.053 2.893 -6.806 1.00 0.00 N ATOM 203 CA ASP A 14 -4.538 2.888 -6.681 1.00 0.00 C ATOM 204 C ASP A 14 -4.946 3.234 -5.248 1.00 0.00 C ATOM 205 O ASP A 14 -6.105 3.175 -4.890 1.00 0.00 O ATOM 206 CB ASP A 14 -4.959 1.460 -7.029 1.00 0.00 C ATOM 207 CG ASP A 14 -6.269 1.491 -7.821 1.00 0.00 C ATOM 208 OD1 ASP A 14 -7.307 1.274 -7.220 1.00 0.00 O ATOM 209 OD2 ASP A 14 -6.210 1.735 -9.015 1.00 0.00 O ATOM 0 HA ASP A 14 -5.012 3.622 -7.333 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.179 0.972 -7.614 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.086 0.875 -6.118 1.00 0.00 H new ATOM 215 N CYS A 15 -4.002 3.595 -4.425 1.00 0.00 N ATOM 216 CA CYS A 15 -4.327 3.945 -3.013 1.00 0.00 C ATOM 217 C CYS A 15 -4.196 5.453 -2.794 1.00 0.00 C ATOM 218 O CYS A 15 -4.156 6.227 -3.730 1.00 0.00 O ATOM 219 CB CYS A 15 -3.295 3.191 -2.174 1.00 0.00 C ATOM 220 SG CYS A 15 -1.631 3.693 -2.672 1.00 0.00 S ATOM 0 H CYS A 15 -3.014 3.663 -4.670 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.349 3.676 -2.746 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.448 3.400 -1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.417 2.116 -2.307 1.00 0.00 H new ATOM 225 N CYS A 16 -4.126 5.871 -1.562 1.00 0.00 N ATOM 226 CA CYS A 16 -3.993 7.328 -1.271 1.00 0.00 C ATOM 227 C CYS A 16 -2.542 7.778 -1.475 1.00 0.00 C ATOM 228 O CYS A 16 -1.627 6.989 -1.344 1.00 0.00 O ATOM 229 CB CYS A 16 -4.390 7.471 0.195 1.00 0.00 C ATOM 230 SG CYS A 16 -5.857 8.524 0.337 1.00 0.00 S ATOM 0 H CYS A 16 -4.155 5.266 -0.741 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.612 7.939 -1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.594 6.489 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.566 7.902 0.764 1.00 0.00 H new ATOM 235 N PRO A 17 -2.377 9.040 -1.789 1.00 0.00 N ATOM 236 CA PRO A 17 -1.024 9.604 -2.012 1.00 0.00 C ATOM 237 C PRO A 17 -0.185 9.524 -0.735 1.00 0.00 C ATOM 238 O PRO A 17 0.997 9.798 -0.739 1.00 0.00 O ATOM 239 CB PRO A 17 -1.322 11.068 -2.359 1.00 0.00 C ATOM 240 CG PRO A 17 -2.847 11.286 -2.324 1.00 0.00 C ATOM 241 CD PRO A 17 -3.526 9.966 -1.942 1.00 0.00 C ATOM 0 HA PRO A 17 -0.459 9.076 -2.780 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.829 11.732 -1.649 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.929 11.309 -3.347 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.101 12.063 -1.603 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.202 11.625 -3.297 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.098 10.057 -1.019 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.218 9.629 -2.714 1.00 0.00 H new ATOM 249 N HIS A 18 -0.794 9.171 0.363 1.00 0.00 N ATOM 250 CA HIS A 18 -0.033 9.101 1.641 1.00 0.00 C ATOM 251 C HIS A 18 0.521 7.691 1.860 1.00 0.00 C ATOM 252 O HIS A 18 1.063 7.384 2.901 1.00 0.00 O ATOM 253 CB HIS A 18 -1.056 9.453 2.709 1.00 0.00 C ATOM 254 CG HIS A 18 -0.626 10.715 3.398 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.573 10.832 4.777 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.224 11.931 2.902 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.153 12.080 5.063 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.074 12.791 3.955 1.00 0.00 N ATOM 0 H HIS A 18 -1.783 8.929 0.430 1.00 0.00 H new ATOM 0 HA HIS A 18 0.826 9.772 1.654 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.040 9.586 2.259 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.142 8.640 3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.150 12.182 1.854 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.017 12.459 6.065 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.396 13.757 3.894 1.00 0.00 H new ATOM 267 N LEU A 19 0.391 6.836 0.885 1.00 0.00 N ATOM 268 CA LEU A 19 0.911 5.449 1.040 1.00 0.00 C ATOM 269 C LEU A 19 1.750 5.063 -0.182 1.00 0.00 C ATOM 270 O LEU A 19 1.920 5.841 -1.099 1.00 0.00 O ATOM 271 CB LEU A 19 -0.336 4.568 1.139 1.00 0.00 C ATOM 272 CG LEU A 19 -1.212 5.066 2.288 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.294 5.997 1.737 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.872 3.869 2.979 1.00 0.00 C ATOM 0 H LEU A 19 -0.052 7.037 -0.011 1.00 0.00 H new ATOM 0 HA LEU A 19 1.554 5.341 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.892 4.598 0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.050 3.530 1.307 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.598 5.609 3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.919 6.353 2.556 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.825 6.848 1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.910 5.455 1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.497 4.222 3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.487 3.328 2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.102 3.204 3.370 1.00 0.00 H new ATOM 286 N ALA A 20 2.272 3.869 -0.202 1.00 0.00 N ATOM 287 CA ALA A 20 3.096 3.439 -1.367 1.00 0.00 C ATOM 288 C ALA A 20 2.713 2.018 -1.777 1.00 0.00 C ATOM 289 O ALA A 20 2.293 1.221 -0.962 1.00 0.00 O ATOM 290 CB ALA A 20 4.541 3.487 -0.872 1.00 0.00 C ATOM 0 H ALA A 20 2.165 3.173 0.536 1.00 0.00 H new ATOM 0 HA ALA A 20 2.948 4.075 -2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.211 3.183 -1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.785 4.503 -0.561 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.658 2.810 -0.026 1.00 0.00 H new ATOM 296 N CYS A 21 2.844 1.693 -3.032 1.00 0.00 N ATOM 297 CA CYS A 21 2.479 0.326 -3.484 1.00 0.00 C ATOM 298 C CYS A 21 3.642 -0.638 -3.239 1.00 0.00 C ATOM 299 O CYS A 21 4.443 -0.901 -4.116 1.00 0.00 O ATOM 300 CB CYS A 21 2.200 0.483 -4.978 1.00 0.00 C ATOM 301 SG CYS A 21 0.903 -0.674 -5.483 1.00 0.00 S ATOM 0 H CYS A 21 3.188 2.316 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 21 1.622 -0.083 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.892 1.506 -5.194 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.110 0.296 -5.549 1.00 0.00 H new ATOM 306 N LYS A 22 3.737 -1.167 -2.049 1.00 0.00 N ATOM 307 CA LYS A 22 4.848 -2.113 -1.735 1.00 0.00 C ATOM 308 C LYS A 22 4.456 -2.992 -0.546 1.00 0.00 C ATOM 309 O LYS A 22 4.724 -2.665 0.594 1.00 0.00 O ATOM 310 CB LYS A 22 6.037 -1.225 -1.377 1.00 0.00 C ATOM 311 CG LYS A 22 5.648 -0.289 -0.231 1.00 0.00 C ATOM 312 CD LYS A 22 6.597 0.908 -0.202 1.00 0.00 C ATOM 313 CE LYS A 22 7.466 0.842 1.057 1.00 0.00 C ATOM 314 NZ LYS A 22 8.584 -0.076 0.703 1.00 0.00 N ATOM 0 H LYS A 22 3.093 -0.985 -1.279 1.00 0.00 H new ATOM 0 HA LYS A 22 5.078 -2.778 -2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.889 -1.840 -1.086 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.346 -0.644 -2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.621 0.052 -0.359 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.691 -0.823 0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.227 0.908 -1.092 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.027 1.837 -0.215 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.837 1.829 1.333 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.900 0.465 1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.224 -0.173 1.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.200 -1.009 0.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.109 0.312 -0.106 1.00 0.00 H new ATOM 328 N SER A 23 3.823 -4.102 -0.798 1.00 0.00 N ATOM 329 CA SER A 23 3.414 -4.990 0.328 1.00 0.00 C ATOM 330 C SER A 23 4.547 -5.943 0.709 1.00 0.00 C ATOM 331 O SER A 23 5.497 -6.126 -0.024 1.00 0.00 O ATOM 332 CB SER A 23 2.215 -5.794 -0.179 1.00 0.00 C ATOM 333 OG SER A 23 1.964 -5.487 -1.545 1.00 0.00 O ATOM 0 H SER A 23 3.571 -4.433 -1.729 1.00 0.00 H new ATOM 0 HA SER A 23 3.169 -4.404 1.214 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.409 -6.861 -0.068 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.334 -5.566 0.421 1.00 0.00 H new ATOM 0 HG SER A 23 2.557 -6.021 -2.114 1.00 0.00 H new ATOM 339 N LYS A 24 4.435 -6.556 1.851 1.00 0.00 N ATOM 340 CA LYS A 24 5.479 -7.515 2.303 1.00 0.00 C ATOM 341 C LYS A 24 4.800 -8.832 2.677 1.00 0.00 C ATOM 342 O LYS A 24 5.241 -9.555 3.547 1.00 0.00 O ATOM 343 CB LYS A 24 6.118 -6.867 3.531 1.00 0.00 C ATOM 344 CG LYS A 24 6.308 -5.369 3.281 1.00 0.00 C ATOM 345 CD LYS A 24 7.689 -4.938 3.783 1.00 0.00 C ATOM 346 CE LYS A 24 8.667 -4.883 2.607 1.00 0.00 C ATOM 347 NZ LYS A 24 10.013 -5.054 3.220 1.00 0.00 N ATOM 0 H LYS A 24 3.656 -6.433 2.498 1.00 0.00 H new ATOM 0 HA LYS A 24 6.226 -7.727 1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.487 -7.023 4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.079 -7.335 3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.212 -5.152 2.217 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.530 -4.803 3.793 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.625 -3.961 4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.049 -5.639 4.536 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.459 -5.671 1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.593 -3.934 2.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.739 -5.027 2.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.185 -4.286 3.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.056 -5.969 3.713 1.00 0.00 H new ATOM 361 N TRP A 25 3.711 -9.129 2.023 1.00 0.00 N ATOM 362 CA TRP A 25 2.957 -10.375 2.319 1.00 0.00 C ATOM 363 C TRP A 25 1.614 -10.362 1.563 1.00 0.00 C ATOM 364 O TRP A 25 1.342 -11.266 0.799 1.00 0.00 O ATOM 365 CB TRP A 25 2.763 -10.371 3.840 1.00 0.00 C ATOM 366 CG TRP A 25 1.566 -11.188 4.209 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.660 -10.852 5.157 1.00 0.00 C ATOM 368 CD2 TRP A 25 1.132 -12.465 3.660 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.305 -11.843 5.221 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.058 -12.858 4.320 1.00 0.00 C ATOM 371 CE3 TRP A 25 1.647 -13.313 2.663 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -0.711 -14.048 4.002 1.00 0.00 C ATOM 373 CZ3 TRP A 25 0.991 -14.514 2.340 1.00 0.00 C ATOM 374 CH2 TRP A 25 -0.185 -14.879 3.009 1.00 0.00 C ATOM 0 H TRP A 25 3.308 -8.551 1.286 1.00 0.00 H new ATOM 0 HA TRP A 25 3.478 -11.277 1.998 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.651 -10.772 4.328 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.638 -9.348 4.196 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.686 -9.959 5.763 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.102 -11.825 5.857 1.00 0.00 H new ATOM 0 HE3 TRP A 25 2.553 -13.040 2.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.617 -14.326 4.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.395 -15.158 1.573 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -0.685 -15.803 2.757 1.00 0.00 H new ATOM 385 N PRO A 26 0.818 -9.333 1.774 1.00 0.00 N ATOM 386 CA PRO A 26 -0.480 -9.230 1.065 1.00 0.00 C ATOM 387 C PRO A 26 -0.243 -9.294 -0.444 1.00 0.00 C ATOM 388 O PRO A 26 -1.075 -9.754 -1.202 1.00 0.00 O ATOM 389 CB PRO A 26 -0.986 -7.845 1.480 1.00 0.00 C ATOM 390 CG PRO A 26 0.057 -7.201 2.412 1.00 0.00 C ATOM 391 CD PRO A 26 1.153 -8.231 2.709 1.00 0.00 C ATOM 0 HA PRO A 26 -1.184 -10.027 1.304 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.144 -7.221 0.601 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.947 -7.930 1.988 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.487 -6.316 1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.415 -6.874 3.338 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.149 -7.829 2.523 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.131 -8.559 3.748 1.00 0.00 H new ATOM 399 N ARG A 27 0.901 -8.837 -0.872 1.00 0.00 N ATOM 400 CA ARG A 27 1.240 -8.864 -2.323 1.00 0.00 C ATOM 401 C ARG A 27 0.230 -8.069 -3.155 1.00 0.00 C ATOM 402 O ARG A 27 -0.950 -8.350 -3.156 1.00 0.00 O ATOM 403 CB ARG A 27 1.206 -10.343 -2.712 1.00 0.00 C ATOM 404 CG ARG A 27 2.534 -11.001 -2.339 1.00 0.00 C ATOM 405 CD ARG A 27 3.699 -10.220 -2.958 1.00 0.00 C ATOM 406 NE ARG A 27 3.240 -9.851 -4.327 1.00 0.00 N ATOM 407 CZ ARG A 27 3.698 -10.490 -5.365 1.00 0.00 C ATOM 408 NH1 ARG A 27 3.234 -11.674 -5.654 1.00 0.00 N ATOM 409 NH2 ARG A 27 4.618 -9.945 -6.113 1.00 0.00 N ATOM 0 H ARG A 27 1.624 -8.441 -0.271 1.00 0.00 H new ATOM 0 HA ARG A 27 2.211 -8.405 -2.511 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.384 -10.845 -2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 27 1.026 -10.444 -3.782 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.642 -11.032 -1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.549 -12.033 -2.691 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.935 -9.333 -2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.603 -10.827 -2.996 1.00 0.00 H new ATOM 0 HE ARG A 27 2.565 -9.096 -4.451 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.514 -12.097 -5.068 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.591 -12.177 -6.466 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.978 -9.019 -5.885 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.977 -10.446 -6.926 1.00 0.00 H new ATOM 423 N ASN A 28 0.703 -7.095 -3.885 1.00 0.00 N ATOM 424 CA ASN A 28 -0.199 -6.286 -4.759 1.00 0.00 C ATOM 425 C ASN A 28 -1.102 -5.347 -3.945 1.00 0.00 C ATOM 426 O ASN A 28 -2.307 -5.394 -4.065 1.00 0.00 O ATOM 427 CB ASN A 28 -1.048 -7.311 -5.514 1.00 0.00 C ATOM 428 CG ASN A 28 -1.309 -6.815 -6.938 1.00 0.00 C ATOM 429 OD1 ASN A 28 -0.398 -6.392 -7.623 1.00 0.00 O ATOM 430 ND2 ASN A 28 -2.524 -6.848 -7.413 1.00 0.00 N ATOM 0 H ASN A 28 1.685 -6.822 -3.914 1.00 0.00 H new ATOM 0 HA ASN A 28 0.378 -5.644 -5.424 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.535 -8.273 -5.542 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.993 -7.468 -4.994 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.710 -6.519 -8.360 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.287 -7.203 -6.837 1.00 0.00 H new ATOM 437 N ILE A 29 -0.535 -4.478 -3.151 1.00 0.00 N ATOM 438 CA ILE A 29 -1.383 -3.520 -2.375 1.00 0.00 C ATOM 439 C ILE A 29 -0.595 -2.256 -2.045 1.00 0.00 C ATOM 440 O ILE A 29 0.502 -2.047 -2.523 1.00 0.00 O ATOM 441 CB ILE A 29 -1.798 -4.230 -1.090 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.588 -4.373 -0.160 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.345 -5.621 -1.424 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.386 -3.090 0.652 1.00 0.00 C ATOM 0 H ILE A 29 0.471 -4.388 -3.005 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.256 -3.222 -2.956 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.570 -3.642 -0.593 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.736 -5.218 0.513 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.306 -4.585 -0.746 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.641 -6.126 -0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.211 -5.524 -2.079 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.573 -6.204 -1.926 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.477 -3.207 1.308 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.216 -2.253 -0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.275 -2.896 1.253 1.00 0.00 H new ATOM 456 N CYS A 30 -1.159 -1.409 -1.236 1.00 0.00 N ATOM 457 CA CYS A 30 -0.468 -0.147 -0.871 1.00 0.00 C ATOM 458 C CYS A 30 -0.368 -0.018 0.648 1.00 0.00 C ATOM 459 O CYS A 30 -1.363 0.028 1.343 1.00 0.00 O ATOM 460 CB CYS A 30 -1.364 0.944 -1.441 1.00 0.00 C ATOM 461 SG CYS A 30 -0.416 2.477 -1.610 1.00 0.00 S ATOM 0 H CYS A 30 -2.076 -1.538 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 30 0.550 -0.096 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.756 0.638 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.221 1.104 -0.787 1.00 0.00 H new ATOM 466 N VAL A 31 0.823 0.041 1.171 1.00 0.00 N ATOM 467 CA VAL A 31 0.976 0.164 2.648 1.00 0.00 C ATOM 468 C VAL A 31 1.290 1.603 3.042 1.00 0.00 C ATOM 469 O VAL A 31 2.109 2.266 2.435 1.00 0.00 O ATOM 470 CB VAL A 31 2.147 -0.740 3.013 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.741 -2.198 2.821 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.340 -0.408 2.117 1.00 0.00 C ATOM 0 H VAL A 31 1.695 0.010 0.643 1.00 0.00 H new ATOM 0 HA VAL A 31 0.060 -0.118 3.167 1.00 0.00 H new ATOM 0 HB VAL A 31 2.425 -0.581 4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.578 -2.846 3.082 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.891 -2.427 3.464 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.464 -2.364 1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.180 -1.053 2.375 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.067 -0.568 1.074 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.625 0.634 2.262 1.00 0.00 H new ATOM 482 N TRP A 32 0.656 2.083 4.070 1.00 0.00 N ATOM 483 CA TRP A 32 0.923 3.468 4.531 1.00 0.00 C ATOM 484 C TRP A 32 2.440 3.711 4.558 1.00 0.00 C ATOM 485 O TRP A 32 3.220 2.790 4.693 1.00 0.00 O ATOM 486 CB TRP A 32 0.304 3.502 5.936 1.00 0.00 C ATOM 487 CG TRP A 32 1.199 4.211 6.904 1.00 0.00 C ATOM 488 CD1 TRP A 32 1.970 3.600 7.834 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.429 5.639 7.053 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.660 4.563 8.542 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.359 5.839 8.100 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.923 6.772 6.389 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.776 7.119 8.473 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.339 8.061 6.760 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.262 8.233 7.800 1.00 0.00 C ATOM 0 H TRP A 32 -0.040 1.572 4.614 1.00 0.00 H new ATOM 0 HA TRP A 32 0.506 4.245 3.890 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.664 4.002 5.898 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.124 2.484 6.282 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.035 2.534 7.995 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.312 4.359 9.299 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.209 6.649 5.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.489 7.248 9.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.946 8.923 6.242 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.577 9.227 8.083 1.00 0.00 H new ATOM 506 N ASP A 33 2.863 4.937 4.428 1.00 0.00 N ATOM 507 CA ASP A 33 4.325 5.221 4.448 1.00 0.00 C ATOM 508 C ASP A 33 4.849 5.189 5.891 1.00 0.00 C ATOM 509 O ASP A 33 5.057 4.134 6.457 1.00 0.00 O ATOM 510 CB ASP A 33 4.465 6.617 3.835 1.00 0.00 C ATOM 511 CG ASP A 33 5.946 6.989 3.733 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.592 7.061 4.766 1.00 0.00 O ATOM 513 OD2 ASP A 33 6.408 7.199 2.624 1.00 0.00 O ATOM 0 H ASP A 33 2.262 5.753 4.309 1.00 0.00 H new ATOM 0 HA ASP A 33 4.904 4.482 3.893 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.006 6.639 2.847 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.938 7.348 4.448 1.00 0.00 H new